Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C7H3Cl5

Suppliers	Catalog Number
Sigma Aldrich	562955
Apollo Scientific	OR17904

Database	Data ID
PubChem	25608

M. W.

264.36372

CAS

13014-24-9

Similarity

N/A

ID: 78252

hex-5-en-1-yl acetate

$$$$ Data

M. F.

C8H14O2

Suppliers	Catalog Number
Sigma Aldrich	543101
Apollo Scientific	OR17905

Database	Data ID
PubChem	537536

M. W.

142.19556

CAS

5048-26-0

Similarity

N/A

ID: 78253

1-ethyl-2-(tributylstannyl)-1H-imidazole

$$$$ Data

M. F.

C17H34N2Sn

Suppliers	Catalog Number
Apollo Scientific	OR17906

Database	Data ID
PubChem	45933818

M. W.

385.16626

CAS

Similarity

N/A

ID: 78254

2-amino-2-phenylethan-1-ol

$$$$ Data More

M. F.

C8H11NO

Suppliers	Catalog Number
Apollo Scientific	OR17907
TRC	P327290
Bide Pharmatech	BD22504

Database	Data ID
PubChem	92466

M. W.

137.17904

CAS

7568-92-5

Similarity

N/A

ID: 78255

2-(4-hydroxyphenyl)propanoic acid

$$$$ Data

M. F.

C9H10O3

Suppliers	Catalog Number
Alfa Aesar	B24938
Apollo Scientific	OR17909

Database	Data ID
PubChem	102526

M. W.

166.1739

CAS

938-96-5

Similarity

N/A

ID: 78256

1-methyl-4-(tributylstannyl)-1H-imidazole

$$$$ Data

M. F.

C16H32N2Sn

Suppliers	Catalog Number
Sigma Aldrich	719501
Apollo Scientific	OR17910

Database	Data ID
PubChem	21901141

M. W.

371.13968

CAS

446285-73-0

Similarity

N/A

ID: 78257

$$$$ Data

M. F.

C10Cl2Ti

Suppliers	Catalog Number
Apollo Scientific	OR17913

Database	Data ID
PubChem	71299275

M. W.

238.88

CAS

1271-19-8

Similarity

N/A

ID: 78258

ethyl 3-phenylpropanoate

$$$$ Data More

M. F.

C11H14O2

Suppliers	Catalog Number
Sigma Aldrich	284416 W245518 56675
Alfa Aesar	A13055
Apollo Scientific	OR17914

Database	Data ID
PubChem	16237

M. W.

178.22766

CAS

2021-28-5

Similarity

N/A

ID: 78259

2-(1-benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

$$$$ Data

M. F.

C14H17BO3

Suppliers	Catalog Number
Maybridge	CC07139
Apollo Scientific	OR17915
A&J Pharmtech	AJA-O31854

Database	Data ID
PubChem	2795190

M. W.

244.09398

CAS

519054-55-8

Similarity

N/A

ID: 78260

2-(hydroxymethyl)-5-nitrophenol

$$$$ Data

M. F.

C7H7NO4

Suppliers	Catalog Number
Apollo Scientific	OR17916

Database	Data ID
PubChem	11816094

M. W.

169.13478

CAS

57356-40-8

Similarity

N/A

ID: 78261

2-chloro-5-methanesulfonylbenzoic acid

$$$$ Data

M. F.

C8H7ClO4S

Suppliers	Catalog Number
Apollo Scientific	OR17917
Enamine	EN300-10082

Database	Data ID
PubChem	2329132

M. W.

234.65678

CAS

89938-62-5

Similarity

N/A

ID: 78262

1-(2-phenylethyl)piperidin-4-ol

$$$$ Data

M. F.

C13H19NO

Suppliers	Catalog Number
Apollo Scientific	OR17918

Database	Data ID
PubChem	77055

M. W.

205.29606

CAS

3518-76-1

Similarity

N/A

ID: 78263

ethyl 4-(1H-imidazol-1-yl)pyridine-2-carboxylate

$$$$ Data

M. F.

C11H11N3O2

Suppliers	Catalog Number
Apollo Scientific	OR17921

Database	Data ID
PubChem	51341965

M. W.

217.22394

CAS

Similarity

N/A

ID: 78264

4-chloro-N,N-dimethylaniline

$$$$ Data

M. F.

C8H10ClN

Suppliers	Catalog Number
Apollo Scientific	OR17922

Database	Data ID
PubChem	136530

M. W.

155.6247

CAS

698-69-1

Similarity

N/A

ID: 78265

4-chloro-N,N-diethylaniline

$$$$ Data

M. F.

C10H14ClN

Suppliers	Catalog Number
Apollo Scientific	OR17923

Database	Data ID
PubChem	137748

M. W.

183.67786

CAS

2873-89-4

Similarity

N/A

ID: 78266

5-iodo-2,3-dihydro-1H-inden-1-one

$$$$ Data

M. F.

C9H7IO

Suppliers	Catalog Number
Apollo Scientific	OR17925
Bide Pharmatech	BD41745
A&J Pharmtech	AJA-O4079

Database	Data ID
PubChem	44829109

M. W.

258.05575

CAS

511533-38-3

Similarity

N/A

ID: 78267

methyl 3-bromo-1,2-oxazole-5-carboxylate

$$$$ Data

M. F.

C5H4BrNO3

Suppliers	Catalog Number
Apollo Scientific	OR17926

Database	Data ID
PubChem	46942161

M. W.

205.99416

CAS

272773-11-2

Similarity

N/A

ID: 78268

1,3,5-tri-tert-butylbenzene

$$$$ Data More

M. F.

C18H30

Suppliers	Catalog Number
Sigma Aldrich	223778
Alfa Aesar	L18832
Apollo Scientific	OR17927

Database	Data ID
PubChem	15089

M. W.

246.4308

CAS

1460-02-2

Similarity

N/A

ID: 78269

2-chloro-1-(propan-2-yl)-1H-imidazole

$$$$ Data

M. F.

C6H9ClN2

Suppliers	Catalog Number
Apollo Scientific	OR17928

Database	Data ID
PubChem	37818400

M. W.

144.60206

CAS

1053655-72-3

Similarity

N/A

ID: 78270

furo[3,2-b]pyridine

$$$$ Data

M. F.

C7H5NO

Suppliers	Catalog Number
Alfa Aesar	H32966
Apollo Scientific	OR17929

Database	Data ID
PubChem	12210217

M. W.

119.1207

CAS

272-62-8

Similarity

N/A

ID: 78271

2-(2,6-dichlorophenyl)cyclopropane-1-carboxylic acid

$$$$ Data

M. F.

C10H8Cl2O2

Suppliers	Catalog Number
Apollo Scientific	OR17931
Enamine	EN300-87866

Database	Data ID
PubChem	43810312

M. W.

231.07532

CAS

Similarity

N/A

ID: 78272

4-iodo-1,3-benzothiazol-2-amine

$$$$ Data

M. F.

C7H5IN2S

Suppliers	Catalog Number
Apollo Scientific	OR17932

Database	Data ID
PubChem	28978455

M. W.

276.09747

CAS

Similarity

N/A

ID: 78273

2-amino-1,3-benzothiazol-5-ol

$$$$ Data

M. F.

C7H6N2OS

Suppliers	Catalog Number
Apollo Scientific	OR17933
Bide Pharmatech	BD167804

Database	Data ID
PubChem	14195013

M. W.

166.20034

CAS

118526-19-5

Similarity

N/A

ID: 78274

3-amino-2-bromobenzoic acid

$$$$ Data

M. F.

C7H6BrNO2

Suppliers	Catalog Number
Sigma Aldrich	724920
Apollo Scientific	OR17935
A&J Pharmtech	AJA-O23805

Database	Data ID
PubChem	21901203

M. W.

216.03204

CAS

168899-61-4

Similarity

N/A

ID: 78275

6-hydroxy-2-(methylsulfanyl)-3,4-dihydropyrimidin-4-one

$$$$ Data

M. F.

C5H6N2O2S

Suppliers	Catalog Number
Alfa Aesar	H28708
Apollo Scientific	OR17939

Database	Data ID
PubChem	74795

M. W.

158.17834

CAS

1979-98-2

Similarity

N/A

ID: 78276

1-(3-bromopropyl)-2,2,5,5-tetramethyl-1,2,5-azadisilolidine

$$$$ Data

M. F.

C9H22BrNSi2

Suppliers	Catalog Number
Sigma Aldrich	459739
Apollo Scientific	OR17940

Database	Data ID
PubChem	4292411

M. W.

280.35268

CAS

95091-93-3

Similarity

N/A

ID: 78277

2-(4-bromo-2-methylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane

$$$$ Data

M. F.

C12H16BBrO2

Suppliers	Catalog Number
Apollo Scientific	OR17943

Database	Data ID
PubChem	51341955

M. W.

282.96924

CAS

Similarity

N/A

ID: 78278

4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenol

$$$$ Data

M. F.

C11H15BO3

Suppliers	Catalog Number
Apollo Scientific	OR17944

Database	Data ID
PubChem	51341958

M. W.

206.046

CAS

Similarity

N/A

ID: 78279

2-[2-(benzyloxy)-5-bromophenyl]-5,5-dimethyl-1,3,2-dioxaborinane

$$$$ Data

M. F.

C18H20BBrO3

Suppliers	Catalog Number
Apollo Scientific	OR17945

Database	Data ID
PubChem	51341938

M. W.

375.0646

CAS

Similarity

N/A

ID: 78280

2,6-dichloro-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenol

$$$$ Data

M. F.

C11H13BCl2O3

Suppliers	Catalog Number
Apollo Scientific	OR17946

Database	Data ID
PubChem	51341946

M. W.

274.93612

CAS

Similarity

N/A

ID: 78281

2-chloro-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenol

$$$$ Data

M. F.

C11H14BClO3

Suppliers	Catalog Number
Apollo Scientific	OR17947

Database	Data ID
PubChem	51341949

M. W.

240.49106

CAS

Similarity

N/A

ID: 78282

3-chloro-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenol

$$$$ Data

M. F.

C11H14BClO3

Suppliers	Catalog Number
Apollo Scientific	OR17948

Database	Data ID
PubChem	51341942

M. W.

240.49106

CAS

Similarity

N/A

ID: 78283

2-bromo-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenol

$$$$ Data

M. F.

C11H14BBrO3

Suppliers	Catalog Number
Apollo Scientific	OR17949

Database	Data ID
PubChem	51341947

M. W.

284.94206

CAS

Similarity

N/A

ID: 78284

5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-methoxybenzonitrile

$$$$ Data

M. F.

C13H16BNO3

Suppliers	Catalog Number
Apollo Scientific	OR17953

Database	Data ID
PubChem	51341950

M. W.

245.08204

CAS

Similarity

N/A

ID: 78285

2-(2,4-dihydro-1,3-benzodioxin-6-yl)-5,5-dimethyl-1,3,2-dioxaborinane

$$$$ Data

M. F.

C13H17BO4

Suppliers	Catalog Number
Apollo Scientific	OR17954

Database	Data ID
PubChem	51341957

M. W.

248.08268

CAS

Similarity

N/A

ID: 78286

tert-butyl N-[2-(4-aminophenoxy)ethyl]carbamate

$$$$ Data

M. F.

C13H20N2O3

Suppliers	Catalog Number
Apollo Scientific	OR17990
Bide Pharmatech	BD158704

Database	Data ID
PubChem	18173954

M. W.

252.3095

CAS

159184-15-3

Similarity

N/A

ID: 78287

2-(quinoxalin-6-yl)ethan-1-amine

$$$$ Data

M. F.

C10H11N3

Suppliers	Catalog Number
Apollo Scientific	OR18010

Database	Data ID
PubChem	28952137

M. W.

173.21444

CAS

910395-65-2

Similarity

N/A

ID: 78288

4-methylquinolin-8-amine

$$$$ Data

M. F.

C10H10N2

Suppliers	Catalog Number
Apollo Scientific	OR18011

Database	Data ID
PubChem	97374

M. W.

158.1998

CAS

62748-01-0

Similarity

N/A

ID: 78289

3-bromothiophene-2-carbonitrile

$$$$ Data More

M. F.

C5H2BrNS

Suppliers	Catalog Number
Alfa Aesar	L09328
Apollo Scientific	OR18012
Bide Pharmatech	BD85426

Database	Data ID
PubChem	2740088

M. W.

188.04508

CAS

18791-98-5

Similarity

N/A

ID: 78290

3-oxo-2,3-dihydro-1H-indene-4-carbonitrile

$$$$ Data

M. F.

C10H7NO

Suppliers	Catalog Number
Apollo Scientific	OR18013

Database	Data ID
PubChem	10702073

M. W.

157.16868

CAS

215362-26-8

Similarity

N/A

ID: 78291

2-(3-methyl-4-nitrophenyl)acetic acid

$$$$ Data

M. F.

C9H9NO4

Suppliers	Catalog Number
Apollo Scientific	OR18014
A&J Pharmtech	AJA-O10076

Database	Data ID
PubChem	10750354

M. W.

195.17206

CAS

143665-37-6

Similarity

N/A

ID: 78292

2-(4-methyl-3-nitrophenyl)acetic acid

$$$$ Data

M. F.

C9H9NO4

Suppliers	Catalog Number
Apollo Scientific	OR18015

Database	Data ID
PubChem	18186407

M. W.

195.17206

CAS

54941-44-5

Similarity

N/A

ID: 78293

2-(3-methyl-2-nitrophenyl)acetic acid

$$$$ Data

M. F.

C9H9NO4

Suppliers	Catalog Number
Apollo Scientific	OR18016

Database	Data ID
PubChem	13778936

M. W.

195.17206

CAS

Similarity

N/A

ID: 78294

2-(3-amino-4-methylphenyl)acetic acid

$$$$ Data

M. F.

C9H11NO2

Suppliers	Catalog Number
Apollo Scientific	OR18017

Database	Data ID
PubChem	21072868

M. W.

165.18914

CAS

54941-46-7

Similarity

N/A

ID: 78295

2-(2-amino-3-methylphenyl)acetic acid

$$$$ Data

M. F.

C9H11NO2

Suppliers	Catalog Number
Apollo Scientific	OR18018

Database	Data ID
PubChem	51341939

M. W.

165.18914

CAS

Similarity

N/A

ID: 78296

2-(3-amino-2-methylphenyl)acetic acid

$$$$ Data

M. F.

C9H11NO2

Suppliers	Catalog Number
Apollo Scientific	OR18019

Database	Data ID
PubChem	22170261

M. W.

165.18914

CAS

23876-07-5

Similarity

N/A

ID: 78297

3-bromo-4-chloro-1H-pyrazolo[3,4-d]pyrimidin-6-amine

$$$$ Data

M. F.

C5H3BrClN5

Suppliers	Catalog Number
Sigma Aldrich	731056
Apollo Scientific	OR18021

Database	Data ID
PubChem	51341934

M. W.

248.46782

CAS

1003298-79-0

Similarity

N/A

ID: 78298

2-benzylprop-2-enoic acid

$$$$ Data More

M. F.

C10H10O2

Suppliers	Catalog Number
Apollo Scientific	OR18022
TRC	B224380
Bide Pharmatech	BD21515

Database	Data ID
PubChem	303571

M. W.

162.1852

CAS

5669-19-2

Similarity

N/A

ID: 78299

2-(4-amino-3-methylphenyl)acetic acid

$$$$ Data

M. F.

C9H11NO2

Suppliers	Catalog Number
Apollo Scientific	OR18023

Database	Data ID
PubChem	18794338

M. W.

165.18914

CAS

Similarity

N/A

ID: 78300

2-chloro-4-methylpyrimidine-5-carboxylic acid

$$$$ Data

M. F.

C6H5ClN2O2

Suppliers	Catalog Number
Apollo Scientific	OR18025
A&J Pharmtech	AJA-O20870

Database	Data ID
PubChem	10487414

M. W.

172.5691

CAS

13008-17-8

Similarity

N/A

Part I: Carbon
- I.1: Carbon-Carbon Bonds
- I.1.1 Alkanes
- Primary carbon
- Secondary carbon
- Tertiary carbon
- Quaternary carbon
- I.1.2 C-C double and Triple Bonds
- Alkene
- Alkyne
- Allene
- I.2: One Carbon-Hetero Bond
- I.2.1 Alkyl Halogenides
- Alkylchloride
- Alkylfluoride
- Alkylbromide
- Alkyliodide
- I.2.2 Alcohols and Ethers
- Alcohol
- Primary alcohol
- Secondary alcohol
- Tertiary alcohol
- Dialkylether
- Dialkylthioether
- Alkylarylether
- Diarylether
- Alkylarylthioether
- Diarylthioether
- Oxonium
- I.2.3 Amines
- Amine
- Primary aliphatic amine
- Secondary aliphatic amine
- Tertiary aliphatic amine
- Quaternary aliphatic ammonium
- Primary aromatic amine
- Secondary aromatic amine
- Tertiary aromatic amine
- Quaternary aromatic ammonium
- Secondary mixed amine
- Tertiary mixed amine
- Quaternary mixed ammonium
- Ammonium
- I.2.4 Others
- Alkylthiol
- Dialkylthioether
- Alkylarylthioether
- Disulfide
- 1,2-Aminoalcohol
- 1,2-Diol
- 1,1-Diol
- Hydroperoxide
- Peroxo
- Organolithium compounds
- Organomagnesium compounds
- Organometallic compounds
- I.3: Two Carbon-Hetero Bonds (Carbonyl and Derivatives)
- I.3.1 Double Bond to Hetero
- Aldehyde
- Ketone
- Thioaldehyde
- Thioketone
- Imine
- Immonium
- Oxime
- Oximether
- I.3.2. Two Single Bonds to Hetero
- Acetal
- Hemiacetal
- Aminal
- Hemiaminal
- Thioacetal
- Thiohemiacetal
- Halogen acetal like
- Acetal like
- Halogenmethylen ester and similar
- NOS methylen ester and similar
- Hetero methylen ester and similar
- Cyanhydrine
- I.3.3 Single Bond to Hetero, C=C Double Bond (Enols and Similar)
- Chloroalkene
- Fluoroalkene
- Bromoalkene
- Iodoalkene
- Enol
- Endiol
- Enolether
- Enolester
- Enamine
- Thioenol
- Thioenolether
- I.4: Three Carbon-Hetero Bonds (Carboxyl and Derivatives)
- Acylchloride
- Acylfluoride
- Acylbromide
- Acyliodide
- Acylhalide
- Carboxylic acid
- Carboxylic ester
- Lactone
- Carboxylic anhydride
- Carboxylic acid derivative
- Carbothioic acid
- Carbothioic S ester
- Carbothioic S lactone
- Carbothioic O ester
- Carbothioic O lactone
- Carbothioic halide
- Carbodithioic acid
- Carbodithioic ester
- Carbodithiolactone
- Amide
- Primary amide
- Secondary amide
- Tertiary amide
- Lactam
- Alkyl imide
- N hetero imide
- Imide acidic
- Thioamide
- Thiolactam
- Oximester
- Amidine
- Hydroxamic acid
- Hydroxamic acid ester
- Imidoacid
- Imidoacid cyclic
- Imidoester
- Imidolactone
- Imidothioacid
- Imidothioacid cyclic
- Imidothioester
- Imidothiolactone
- Amidine
- Imidolactam
- Imidoylhalide
- Imidoylhalide cyclic
- Amidrazone
- Alpha aminoacid
- Alpha hydroxyacid
- Peptide middle
- Peptide C term
- Peptide N term
- Carboxylic orthoester
- Ketene
- Ketenacetal
- Nitrile
- Isonitrile
- Vinylogous carbonyl or carboxyl derivative
- Vinylogous acid
- Vinylogous ester
- Vinylogous amide
- Vinylogous halide
- I.5: Four Carbon-Hetero Bonds (Carbonic Acid and Derivatives)
- Carbonic acid dieester
- Carbonic acid esterhalide
- Carbonic acid monoester
- Carbonic acid derivatives
- Thiocarbonic acid dieester
- Thiocarbonic acid esterhalide
- Thiocarbonic acid monoester
- Urea
- Thiourea
- Isourea
- Isothiourea
- Guanidine
- Carbaminic acid
- Urethan(Carbamate ester)
- Biuret
- Semicarbazide
- Carbazide
- Semicarbazone
- Carbazone
- Thiosemicarbazide
- Thiocarbazide
- Thiosemicarbazone
- Thiocarbazone
- Isocyanate
- Cyanate
- Isothiocyanate
- Thiocyanate
- Carbodiimide
- Orthocarbonic derivatives
- I.6 Aromatics
- Phenol
- 1,2-Diphenol
- Arylchloride
- Arylfluoride
- Arylbromide
- Aryliodide
- Arylthiol
- Iminoarene
- Oxoarene
- Thioarene
- Hetero N basic H
- Hetero N basic no H
- Hetero N nonbasic
- Hetero O
- Hetero S
- Heteroaromatic
Part II: N, S, P, Si, B
- II.1 Nitrogen
- Nitrite
- Thionitrite
- Nitrate
- Nitro
- Nitroso
- Azide
- Acylazide
- Diazo
- Diazonium
- Nitrosamine
- Nitrosamide
- N-Oxide
- Hydrazine
- Hydrazone
- Hydroxylamine
- II.2 Sulfur
- Sulfon
- Sulfoxide
- Sulfonium
- Sulfuric acid
- Sulfuric monoester
- Sulfuric diester
- Sulfuric monoamide
- Sulfuric diamide
- Sulfuric esteramide
- Sulfuric derivative
- Sulfonic acid
- Sulfonamide
- Sulfonic ester
- Sulfonic halide
- Sulfonic derivative
- Sulfinic acid
- Sulfinic amide
- Sulfinic ester
- Sulfinic halide
- Sulfinic derivative
- Sulfenic acid
- Sulfenic amide
- Sulfenic ester
- Sulfenic halide
- Sulfenic derivative
- II.3 Phosphorous
- Phosphine
- Phosphine oxide
- Phosphonium
- Phosphorylen
- Phosphonic acid
- Phosphonic monoester
- Phosphonic diester
- Phosphonic monoamide
- Phosphonic diamide
- Phosphonic esteramide
- Phosphonic acid derivative
- Phosphoric acid
- Phosphoric monoester
- Phosphoric diester
- Phosphoric triester
- Phosphoric monoamide
- Phosphoric diamide
- Phosphoric triamide
- Phosphoric monoestermonoamide
- Phosphoric diestermonoamide
- Phosphoric monoesterdiamide
- Phosphoric acid derivative
- Phosphinic acid
- Phosphinic ester
- Phosphinic amide
- Phosphinic acid derivative
- Phosphonous acid
- Phosphonous monoester
- Phosphonous diester
- Phosphonous monoamide
- Phosphonous diamide
- Phosphonous esteramide
- Phosphonous derivatives
- Phosphinous acid
- Phosphinous ester
- Phosphinous amide
- Phosphinous derivatives
- II.4 Silicon
- Quart silane
- Non-quart silane
- Silylmonohalide
- Het trialkylsilane
- Dihet dialkylsilane
- Trihet alkylsilane
- Silicic acid derivative
- II.5 Boron
- Trialkylborane
- Boric acid derivatives
- Boronic acid derivative
- Borohydride
- Quaternary boron
Part III: Some Special Patterns
- III.1 Chains
- III.2 Rings
- Aromatic
- Heterocyclic
- Epoxide
- NH aziridine
- Spiro
- Annelated rings
- Bridged rings
- III.3 Sugars and Nucleosides/Nucleotides, Steroids
- Sugar pattern 1
- Sugar pattern 2
- Sugar pattern combi
- Sugar pattern 2 reducing
- Sugar pattern 2 alpha
- Sugar pattern 2 beta
- III.4 Everything else...
- Conjugated double bond
- Conjugated tripple bond
- Cis double bond
- Trans double bond
- Mixed anhydrides
- Halogen on hetero
- Halogen multi subst
- Trifluoromethyl
- C ONS bond
- Charged
- Anion
- Kation
- Salt
- 1,3-Tautomerizable
- 1,5-Tautomerizable
- Rotatable bond
- Michael acceptor
- Dicarbodiazene
- CH-acidic
- CH-acidic strong
- Chiral center specified